Details of the Drug

General Information of Drug (ID: DM1XH8D)

Drug Name
N'-Acridin-9-yl-N,N-diethyl-butane-1,4-diamine
Synonyms CHEMBL61092; 1046-70-4; SCHEMBL8288058; CTK0D7916; DTXSID50658232; BDBM50143356; 1,4-Butanediamine, N'-9-acridinyl-N,N-diethyl-; N''-Acridin-9-yl-N,N-diethyl-butane-1,4-diamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C21H27N3
IUPAC Name
N-acridin-9-yl-N',N'-diethylbutane-1,4-diamine
Canonical SMILES
CCN(CC)CCCCNC1=C2C=CC=CC2=NC3=CC=CC=C31
InChI
InChI=1S/C21H27N3/c1-3-24(4-2)16-10-9-15-22-21-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)21/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,22,23)
InChIKey
OALXTIRPFIITPC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44300061
CAS Number
1046-70-4
TTD ID
D0VQ4G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1) TTFK1JQ CA2D1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1) DTT CACNA2D1 9.36E-01 -0.03 -0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1) DTT CACNA2D1 2.81E-05 -0.15 -0.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-Acridin-9-yl-butane-1,4-diamine derivatives: high-affinity ligands of the alpha2delta subunit of voltage gated calcium channels. Bioorg Med Chem Lett. 2004 Apr 19;14(8):1913-6.